Information card for entry 2227207

Structure parameters

• Chemical name: 2-Hydroxyethanaminium 2,4-dinitrophenolate hemihydrate
• Formula: C8 H12 N3 O6.5
• Calculated formula: C8 H12 N3 O6.5
• SMILES: [O-]c1ccc(cc1N(=O)=O)N(=O)=O.OCC[NH3+].O
• Title of publication: 2-Hydroxyethanaminium 2,4-dinitrophenolate hemihydrate
• Authors of publication: Yan, Yong; Han, Guoxia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2342
• a: 24.5688 ± 0.0004 Å
• b: 10.5945 ± 0.0002 Å
• c: 8.4238 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2192.67 ± 0.08 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes